6-(2-aminophenyl)-3-(propylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 311138
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: c1(nnc([nH]c1=O)SCCC)c1c(N)cccc1
• Canonical SMILES: CCCSc1nnc(c(=O)[nH]1)c1ccccc1N
• InChI: InChI=1S/C12H14N4OS/c1-2-7-18-12-14-11(17)10(15-16-12)8-5-3-4-6-9(8)13/h3-6H,2,7,13H2,1H3,(H,14,16,17)
• InChIKey: BAMQKBCGVRSMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminophenyl)-3-(propylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-(2-aminophenyl)-3-(propylsulfanyl)-4H-1,2,4-triazin-5-one
• Synonyms: 6-(2-aminophenyl)-3-(propylthio)-1,2,4-triazin-5(4H)-one

Database IDs

• CAS Number: 419540-20-8
• MDL Number: MFCD13967544

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0598392
• LogD (pH = 7.4): 1.9590116
• Log P: 2.0614622
• Molar Refractivity: 74.0995 cm^3
• Polarizability: 27.5343 Å^3
• Polar Surface Area: 79.84 Å^2